potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

C13H17KN5O8PS — CID 70695259

About potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate

potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 70695259) has the molecular formula C13H17KN5O8PS and a molecular weight of 473.45 g/mol. Its IUPAC name is potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 70695259
• Molecular Formula: C13H17KN5O8PS
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.02
• IUPAC Name: potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(/C(=O)N[C@H]1CN(OP(C)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+]
• InChI: InChI=1S/C13H18N5O8PS.K/c1-13(2,11(21)22)25-17-8(7-5-28-12(14)16-7)9(19)15-6-4-18(10(6)20)26-27(3,23)24;/h5-6H,4H2,1-3H3,(H2,14,16)(H,15,19)(H,21,22)(H,23,24);/q;+1/p-1/b17-8+;/t6-;/m0./s1
• InChIKey: XXCYTMNYLQLIEB-DNEWDHDASA-M
• XLogP: -4.95
• TPSA: 196.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 70695259) is potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(/C(=O)N[C@H]1CN(OP(C)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+].

What is the InChIKey of potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is XXCYTMNYLQLIEB-DNEWDHDASA-M. The full InChI is InChI=1S/C13H18N5O8PS.K/c1-13(2,11(21)22)25-17-8(7-5-28-12(14)16-7)9(19)15-6-4-18(10(6)20)26-27(3,23)24;/h5-6H,4H2,1-3H3,(H2,14,16)(H,15,19)(H,21,22)(H,23,24);/q;+1/p-1/b17-8+;/t6-;/m0./s1.

What are the key properties of potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate?

potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 473.45 g/mol, XLogP of -4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-1-[hydroxy(methyl)phosphoryl]oxy-2-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 70695259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).